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ShareScore release 0.9.0
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6 results for “cif files”
Supplementary CIF files for "Shedding Light on the Enigmatic TcO2 ⋅ xH2O Structure with Density Functional Theory and EXAFS Spectroscopy"
<p>Optimized geometries from the paper "Shedding Light on the Enigmatic TcO2 ⋅ <em>x</em>H2O Structure with Density Functional Theory and EXAFS Spectroscopy" (<a href="https://doi.org/10.1002/chem.202202235">https://doi.org/10.1002/chem.202202235</a>), provided in CIF format.</p> <p>All structures were fully optimized (lattice vectors and atomic coordinates) using AMS/BAND (<a href="https://www.scm.com/">https://www.scm.com/</a>) with the PBE density functional, scalar relativistic effects (ZORA), and numerical atomic orbitals (NAOs) augmented with a triple-zeta polarized (TZP) set of Slater-type basis functions. For the chains, D3 dispersion corrections were also included.</p> <p> </p>
cif files and VASP files for Li6PS5X crystals and a set of isovalent analogs
<p>This dataset is meant as supplementary material to the research paper titled "The Devil in the Details: Lessons from Li6PS5X for Robust High-Throughput Workflows" authored by Asif Iqbal Bhatti, Sandeep Kumar, Catharina Jaeken, Michael Sluydts, Danny E.P. Vanpoucke and Stefaan Cottenier. At the time of writing this description, the manuscript is under peer review (publication info will be added here once published). </p> <p>The data set contains cif files as well as VASP input and output for all crystals that are being discussed in this paper.</p>
Structural model of PORCN .cif and .pdb files
<p>Wnt signaling is essential for normal development and is a therapeutic target in cancer. The enzyme PORCN, or porcupine, is a membrane-bound O-acyltransferase (MBOAT) that is required for the post-translational modification of all Wnts, adding an essential mono-unsaturated palmitoleic acid to a serine on the tip of Wnt hairpin 2. Inherited mutations in PORCN cause focal dermal hypoplasia, and therapeutic inhibition of PORCN slows the growth of Wnt-dependent cancers. Here, based on homology to mammalian MBOAT proteins we develop and validate a molecular structural model of PORCN. The model accommodates palmitoleoyl-CoA and Wnt hairpin 2 in two tunnels in the conserved catalytic core, shedding light on the catalytic mechanism. The model predicts how previously uncharacterized human variants of uncertain significance can alter PORCN function. Drugs including ETC-159, IWP-L6 and LGK-974 dock in the PORCN catalytic site, providing insights into PORCN pharmacologic inhibition. This structural model provides mechanistic insights into PORCN substrate recognition and catalysis as well as the inhibition of its enzymatic activity and can facilitate the development of improved inhibitors and the understanding of disease relevant PORCN mutants.</p>
CIF file with ivanyukite-Pb structure
<p>This is a CIF file with ivanyulite-Pb structure data</p>
Structural model of PORCN .cif and .pdb files
Open the record for dataset details and reuse information.
the cif file of Fe, γ-Fe2O3 and γ-FeOOH
<p>the cif file of Fe, γ-Fe2O3 and γ-FeOOH</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.